New Forcefields for Modeling Biomineralization Processes
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- 作者：Colin L. Freeman ; John H. Harding ; David J. Cooke ; James A. Elliott ; Jennifer S. Lardge ; Dorothy M. Duffy
- 刊名：Journal of Physical Chemistry C
- 出版年：2007
- 出版时间：August 16, 2007
- 年：2007
- 卷：111
- 期：32
- 页码：11943 - 11951
- 全文大小：231K
- 年卷期：v.111,no.32(August 16, 2007)
- ISSN：1932-7455
文摘
A generic method for producing potentials to model organic-mineral systems is proposed. The method usesexisting potentials for the components of the system and produces cross-term potentials between thesecomponents. The existing potentials are fitted to known mineral structures modeled with charges that mimicthe Coulombic potential at the organic-mineral interface. The method has been applied to supply a set ofpotentials to model calcite biomineralization, including water-calcite, bicarbonate ions, and a set of organicfunctional groups with calcite. Tests comparing the results from ab initio and other potential-based calculationsdemonstrate that the new potential set is reliable and accurate.